4-(3-ethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide

• ChemBase ID: 787924
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: N1(C(=O)CCC(=O)Nc2c(ccc(c2)C)F)CC(NCC1)CC
• Canonical SMILES: CCC1NCCN(C1)C(=O)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H24FN3O2/c1-3-13-11-21(9-8-19-13)17(23)7-6-16(22)20-15-10-12(2)4-5-14(15)18/h4-5,10,13,19H,3,6-9,11H2,1-2H3,(H,20,22)
• InChIKey: OYMUXGBGERLGFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-ethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide
• IUPAC Traditional name: 4-(3-ethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide
• Synonyms: 4-(3-ethylpiperazin-1-yl)-N-(2-fluoro-5-methylphenyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.958741
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7252264
• LogD (pH = 7.4): 1.0087949
• Log P: 1.7355208
• Molar Refractivity: 88.3857 cm^3
• Polarizability: 33.39358 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -3.0
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5